3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C27H35F3N6O5 — CID 22029972

IUPAC3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCCOCc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N6O3.C2HF3O2/c1-19(2)10-14-30-21-22(27-24(30)29-15-11-26-12-16-29)28(3)25(33)31(23(21)32)13-7-17-34-18-20-8-5-4-6-9-20;3-2(4,5)1(6)7/h4-6,8-10,26H,7,11-18H2,1-3H3;(H,6,7)
InChIKeyXSQBINLMUKKBFR-UHFFFAOYSA-N
MW580.61 g/mol
LogP2.51
Rot. Bonds9

About 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029972) has the molecular formula C27H35F3N6O5 and a molecular weight of 580.61 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029972
Molecular FormulaC27H35F3N6O5
Molecular Weight580.61 g/mol
Exact Mass580.26
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCCOCc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N6O3.C2HF3O2/c1-19(2)10-14-30-21-22(27-24(30)29-15-11-26-12-16-29)28(3)25(33)31(23(21)32)13-7-17-34-18-20-8-5-4-6-9-20;3-2(4,5)1(6)7/h4-6,8-10,26H,7,11-18H2,1-3H3;(H,6,7)
InChIKeyXSQBINLMUKKBFR-UHFFFAOYSA-N
XLogP2.51
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029972) is 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCCOCc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is XSQBINLMUKKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3.C2HF3O2/c1-19(2)10-14-30-21-22(27-24(30)29-15-11-26-12-16-29)28(3)25(33)31(23(21)32)13-7-17-34-18-20-8-5-4-6-9-20;3-2(4,5)1(6)7/h4-6,8-10,26H,7,11-18H2,1-3H3;(H,6,7).
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 580.61 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)-1-(3-phenylmethoxypropyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).